11374217 -OEChem-04262405383D 57 61 0 1 0 0 0 0 0999 V2000 -6.7537 -2.1022 -1.2845 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 -0.2458 -1.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 1.2824 -3.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6538 3.1650 0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 1.4345 -1.6809 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 2.2945 0.1421 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2496 1.3684 1.4408 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.5372 -0.6192 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2627 -0.3753 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 1.3227 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 2.5444 -2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 3.2680 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 -1.8692 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 0.0975 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 0.8840 -2.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 2.3349 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -2.2821 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9624 -0.0130 1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7183 -2.8217 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4975 0.6371 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 -3.6401 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8769 0.4154 2.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 -4.1797 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4120 1.0653 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 -4.5888 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1017 0.9545 2.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 1.2749 1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 0.3728 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1431 0.9025 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5238 -0.9830 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9234 0.0642 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3041 -1.8213 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0039 -1.2978 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 -0.0393 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 0.6553 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 1.9336 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 2.1154 -2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 3.2251 -2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 3.9860 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 3.8274 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 -1.5710 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 -0.4308 2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5564 -2.5388 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 0.7390 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 0.6538 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 -3.9589 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 0.3283 3.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 -4.9191 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3664 1.4843 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 -5.6462 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8141 1.2876 3.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5652 0.8956 2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0536 2.2757 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0946 1.9616 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9811 -1.4019 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4695 0.4717 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3665 -2.8818 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 M END > 11374217 > 1 > 2 7 34 23 36 57 37 13 45 54 46 38 35 42 56 40 43 9 44 60 47 25 6 31 41 20 19 50 18 26 16 39 10 24 15 48 55 59 14 49 52 32 51 1 58 33 17 8 4 21 53 28 22 29 12 27 30 11 3 5 > 48 1 -0.19 10 0.3 11 0.3 12 0.3 13 -0.14 14 -0.14 15 0.78 16 0.69 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.44 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.19 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 7 -0.73 8 0.3 9 0.57 > 7.2 > 8 1 3 acceptor 1 4 acceptor 1 7 donor 5 2 5 8 9 15 rings 6 13 17 19 21 23 25 rings 6 14 18 20 22 24 26 rings 6 28 29 30 31 32 33 rings 6 5 6 8 10 11 12 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00AD8E8900000002 > 92.7857 > 40.683 > 10928967 22 18128557985034515487 11093857 51 18191612837793523654 11443803 9 18042420187299956884 11578080 2 18054224332706870680 11607047 403 18411978079513966386 11720765 8 14924206232232618220 12160290 23 15881023498485588780 12553582 1 18190484743216135289 12596602 18 17346598586719121491 12969540 37 17978230461445429386 12977781 61 17464505652099698542 13583140 156 17915448403049203768 13782708 43 17987810605258391062 14400156 147 17764897709234721598 1454969 45 18336828688542907364 14863182 85 18409456873096148198 14950920 106 17487901099138307593 15183329 4 14129325278984438497 16114785 44 16409534484998871290 17349148 13 18186525401475157849 17809404 112 18263914459014071165 17909252 39 18199198286476660819 19315092 285 17916861305703315091 20028762 73 18271521008781947623 20764821 26 17978802529920420931 20775530 9 17904215736509392611 21304303 172 17694766816488045138 21315764 371 18130793360491788867 23559900 14 17901396588790882644 23572383 38 18335133164419178995 25222932 49 17846203484667173247 3052486 1 18265904729436659450 339767 52 18335135410586750617 354706 35 17751929270695816711 463206 1 18337966614595127275 469060 322 18195497437669155285 59444896 2 17535751029800380228 613672 6 18259990362286505561 6442390 28 18343580750983759010 6703917 75 18272657887664546288 > 639.3 12.73 4.57 2.49 19.84 4.67 -0.47 2.02 3.3 -1.14 -1.19 -2.96 -1.37 0.09 > 1402.802 > 344.8 > 2 5 10 $$$$